LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
#info all out log
units  metal
atom_style  atomic
boundary    p p p
atom_modify    map hash
read_data  ace_compute_struct.data
Reading data file ...
  orthogonal box = (0 0 0) to (12 12 12)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  161 atoms
  read_data CPU = 0.010 seconds
mass  1 1.00
mass  2 14.00
mass  3 15.999

pair_style     zero 5.7
pair_coeff     * *


compute     ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
fix         ace all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector

thermo 1
thermo_style    custom         pe            pxy     c_ace[1][1] c_ace[1][2]
thermo_modify   norm no
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.7
  ghost atom cutoff = 7.7
  binsize = 3.85, bins = 4 4 4
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) compute mliap, occasional
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 128.7 | 128.7 | 128.7 Mbytes
    PotEng          Pxy        c_ace[1][1]    c_ace[1][2]  
 0              0              110            633.5226     
Loop time of 1.931e-06 on 1 procs for 0 steps with 161 atoms

155.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 1.931e-06  |            |       |100.00

Nlocal:            161 ave         161 max         161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1754 ave        1754 max        1754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          14230 ave       14230 max       14230 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        28460 ave       28460 max       28460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 28460
Ave neighs/atom = 176.77019
Neighbor list builds = 0
Dangerous builds = 0

uncompute   ace
unfix       ace
Total wall time: 0:00:00
